NP-MRD: Showing NP-Card for 6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione (NP0237598)

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Record Information

Version

2.0

Created at

2022-09-06 20:47:28 UTC

Updated at

2022-09-06 20:47:28 UTC

NP-MRD ID

NP0237598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

Description

6,7,14-Trimethoxy-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione is found in Psidium guajava. Based on a literature review very few articles have been published on 6,7,14-trimethoxy-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222472D          

 47 52  0  0  1  0            999 V2000
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 38 47  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062222472D          

 47 52  0  0  1  0            999 V2000
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    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4586   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6961    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5836   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4086   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5836    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9336    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8711    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 17 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  1  0  0  0
 13 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  2  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
  9 47  1  0  0  0  0
 38 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0237598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C3C(=C1)C(=O)OC1=C(OC)C(O[C@@H]4O[C@H](COC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(C(=O)O2)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O18/c1-39-10-4-8-14-15-9(27(38)46-24(14)22(10)40-2)5-11(23(41-3)25(15)47-26(8)37)43-29-21(36)19(34)17(32)13(45-29)7-42-28-20(35)18(33)16(31)12(6-30)44-28/h4-5,12-13,16-21,28-36H,6-7H2,1-3H3/t12-,13-,16-,17-,18+,19+,20-,21-,28?,29-/m1/s1

> <INCHI_KEY>
FPVZFXNTEZVCGD-IHPDUBRASA-N

> <FORMULA>
C29H32O18

> <MOLECULAR_WEIGHT>
668.557

> <EXACT_MASS>
668.15886419

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.96843503640987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,13,14-trimethoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <JCHEM_LOGP>
-2.585299153000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.428071636532746

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905233405887317

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
258.82

> <JCHEM_REFRACTIVITY>
148.61220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7,13,14-trimethoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      11.137  -0.206   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.127  -4.207   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.723  -0.206   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.493   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.033   1.127   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.803  -0.206   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.343  -0.206   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.113  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.653  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.423  -2.874   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -11.963  -2.874   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.423  -0.206   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -11.963  -0.206   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.653   1.127   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.423   2.461   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.113   1.127   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.343   2.461   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.723   2.461   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.493   3.795   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.183   2.461   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.413   3.795   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.413   1.127   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.127   1.127   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.437   2.461   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.747   1.127   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.827   1.127   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.367   1.127   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   17   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   15   36                                                  
CONECT   36   35                                                            
CONECT   37   13   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42    3   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   42    5   47                                                  
CONECT   47   46    9   38                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₈

Average Mass

668.5570 Da

Monoisotopic Mass

668.15886 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C3C(=C1)C(=O)OC1=C(OC)C(O[C@@H]4O[C@H](COC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(C(=O)O2)=C31

InChI Identifier

InChI=1S/C29H32O18/c1-39-10-4-8-14-15-9(27(38)46-24(14)22(10)40-2)5-11(23(41-3)25(15)47-26(8)37)43-29-21(36)19(34)17(32)13(45-29)7-42-28-20(35)18(33)16(31)12(6-30)44-28/h4-5,12-13,16-21,28-36H,6-7H2,1-3H3/t12-,13-,16-,17-,18+,19+,20-,21-,28?,29-/m1/s1

InChI Key

FPVZFXNTEZVCGD-IHPDUBRASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Psidium guajava	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
O-glycosyl compound
Isocoumarin
Glycosyl compound
Disaccharide
Coumarin
2-benzopyran
1-benzopyran
Benzopyran
Anisole
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162854963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione (NP0237598)

MOL for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D MOL for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D SDF for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D-SDF for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

PDB for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D PDB for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

SMILES for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

INCHI for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

Structure for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D Structure for NP0237598 (6,7,14-trimethoxy-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)